CID 3049641

4'-(2-(n,n-diethyl-n-methylaminio)ethoxy)-3',5'-dimethyl-diphenylpropiophenone iodide

Structural Information

Molecular Formula
C30H38NO2
SMILES
CC[N+](C)(CC)CCOC1=C(C=C(C=C1C)C(=O)CC(C2=CC=CC=C2)C3=CC=CC=C3)C
InChI
InChI=1S/C30H38NO2/c1-6-31(5,7-2)18-19-33-30-23(3)20-27(21-24(30)4)29(32)22-28(25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,20-21,28H,6-7,18-19,22H2,1-5H3/q+1
InChIKey
LBQYBNNQJYVEAB-UHFFFAOYSA-N
Compound name
2-[4-(3,3-diphenylpropanoyl)-2,6-dimethylphenoxy]ethyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.29025 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.29753 217.6
[M+Na]+ 467.27947 220.0
[M-H]- 443.28297 227.2
[M+NH4]+ 462.32407 226.3
[M+K]+ 483.25341 209.3
[M+H-H2O]+ 427.28751 209.2
[M+HCOO]- 489.28845 236.3
[M+CH3COO]- 503.30410 234.5
[M+Na-2H]- 465.26492 218.6
[M]+ 444.28970 220.1
[M]- 444.29080 220.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.